Theoretical Studies on the Ground and Excited States for a Series of Terpyridyl Platinum(Ⅱ) Complexes

Chem. J. Chinese Universities

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Theoretical Studies on the Ground and Excited States for a Series of Terpyridyl Platinum(Ⅱ) Complexes

ZHOU Xin¹, PAN Qing-Jiang², LI Ming-Xia^1,2, ZHANG Hong-Xing¹*, TUNG Au-Chin¹

1. Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China;
2. School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, China

Received:2006-09-15 Revised:1900-01-01 Online:2007-05-10 Published:2007-05-10
Contact: ZHANG Hong-Xing

Abstract

Abstract: To explore the substituents how to affect the excited state for the the terpyridyl Pt(Ⅱ) complexes, we calculated a series of complexes [Pt(trpy)C≡CC₆H₄R]⁺[trpy=2,2',6',2″-Terpyridine; R=NO₂(1), Cl(2), H(3) and CH₃(4)]. MP2 and CIS methods were used to optimize the ground and excited states for the four complexes, and TDDFT method at B3LYP level was employed to obtain their phosphorescent emission spectra. The results reveal that the lowest-energy phosphorescence of compound 1 can be assigned as the Pt—C≡C→trpy charge transfer(³MLCT/³LLCT) transitions and perturbed by the π→π* transition localized on the C₆H₄NO₂ moiety, due to the stronger electron-withdrawing ability of NO₂ and the possible resonance structures in C≡CC₆H₄NO₂. But the other three complexes were only attributed to 3MLCT/3LLCT characters. In addition, the excited-state structures are similar to those of the ground-state ones, which is in agreement with the small Stokes-shift in the experiments.

Key words: Terpyridyl Pt(Ⅱ) complex, Charge transfer, Excited state, Ab initio calculation, TDDFT

CLC Number:

O641

TrendMD:

ZHOU Xin¹, PAN Qing-Jiang², LI Ming-Xia^1,2, ZHANG Hong-Xing¹*, TUNG Au-Chin¹. Theoretical Studies on the Ground and Excited States for a Series of Terpyridyl Platinum(Ⅱ) Complexes[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Studies on the Ground and Excited States for a Series of Terpyridyl Platinum(Ⅱ) Complexes

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